4-nitrosobutylbenzene;hydrochloride

C10H14ClNO — CID 175082883

IUPAC4-nitrosobutylbenzene;hydrochloride
SMILESCl.O=NCCCCc1ccccc1
InChIInChI=1S/C10H13NO.ClH/c12-11-9-5-4-8-10-6-2-1-3-7-10;/h1-3,6-7H,4-5,8-9H2;1H
InChIKeyGPPVLPDRRSIWQL-UHFFFAOYSA-N
MW199.68 g/mol
LogP3.20
Rot. Bonds5

About 4-nitrosobutylbenzene;hydrochloride

4-nitrosobutylbenzene;hydrochloride (PubChem CID 175082883) has the molecular formula C10H14ClNO and a molecular weight of 199.68 g/mol. Its IUPAC name is 4-nitrosobutylbenzene;hydrochloride.

Molecular Properties

Compound Name4-nitrosobutylbenzene;hydrochloride
PubChem CID175082883
Molecular FormulaC10H14ClNO
Molecular Weight199.68 g/mol
Exact Mass199.08
IUPAC Name4-nitrosobutylbenzene;hydrochloride
SMILESCl.O=NCCCCc1ccccc1
InChIInChI=1S/C10H13NO.ClH/c12-11-9-5-4-8-10-6-2-1-3-7-10;/h1-3,6-7H,4-5,8-9H2;1H
InChIKeyGPPVLPDRRSIWQL-UHFFFAOYSA-N
XLogP3.20
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.68
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-phenylbutylbenzene
CID 141301927
hafnium;4-phenylbutylbenzene
CID 175889972
methane;4-phenylbutylbenzene
CID 173386802
1,4-bis(3-phenylpropyl)benzene
CID 59467322
CID 159131095
CID 159131095
4-phenylbutan-1-amine;hydrochloride
CID 44630065
pentylbenzene
CID 91255123
4-(4-phenylbutyl)pyridine;hydrochloride
CID 117066828
2-(3-phenylpropyl)guanidine;hydrochloride
CID 141469420
2-nitroso-6-phenylhexanoic acid
CID 57068529
3-phenylpropylsilane;dihydrochloride
CID 173248644
heptylbenzene
CID 91456779

Frequently Asked Questions

What is the IUPAC name of 4-nitrosobutylbenzene;hydrochloride?
The IUPAC name of 4-nitrosobutylbenzene;hydrochloride (CID 175082883) is 4-nitrosobutylbenzene;hydrochloride.
What is the SMILES notation for 4-nitrosobutylbenzene;hydrochloride?
The canonical SMILES for 4-nitrosobutylbenzene;hydrochloride is Cl.O=NCCCCc1ccccc1.
What is the InChIKey of 4-nitrosobutylbenzene;hydrochloride?
The InChIKey is GPPVLPDRRSIWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO.ClH/c12-11-9-5-4-8-10-6-2-1-3-7-10;/h1-3,6-7H,4-5,8-9H2;1H.
What are the key properties of 4-nitrosobutylbenzene;hydrochloride?
4-nitrosobutylbenzene;hydrochloride has a molecular weight of 199.68 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrosobutylbenzene;hydrochloride is sourced from PubChem (CID 175082883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).